2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid

C9H8F2INO2 — CID 137414312

IUPAC2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid
SMILESCC1(I)C=CC(C(=O)O)=C(C(F)F)N=C1
InChIInChI=1S/C9H8F2INO2/c1-9(12)3-2-5(8(14)15)6(7(10)11)13-4-9/h2-4,7H,1H3,(H,14,15)
InChIKeySVDDOSKDRZDQNO-UHFFFAOYSA-N
MW327.07 g/mol
LogP2.42
Rot. Bonds2

About 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid

2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid (PubChem CID 137414312) has the molecular formula C9H8F2INO2 and a molecular weight of 327.07 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid
PubChem CID137414312
Molecular FormulaC9H8F2INO2
Molecular Weight327.07 g/mol
Exact Mass326.96
IUPAC Name2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid
SMILESCC1(I)C=CC(C(=O)O)=C(C(F)F)N=C1
InChIInChI=1S/C9H8F2INO2/c1-9(12)3-2-5(8(14)15)6(7(10)11)13-4-9/h2-4,7H,1H3,(H,14,15)
InChIKeySVDDOSKDRZDQNO-UHFFFAOYSA-N
XLogP2.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.07
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid (CID 137414312) is 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid is CC1(I)C=CC(C(=O)O)=C(C(F)F)N=C1.
What is the InChIKey of 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid?
The InChIKey is SVDDOSKDRZDQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2INO2/c1-9(12)3-2-5(8(14)15)6(7(10)11)13-4-9/h2-4,7H,1H3,(H,14,15).
What are the key properties of 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid?
2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid has a molecular weight of 327.07 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid is sourced from PubChem (CID 137414312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).